[4-[2-(2,6-dimethylphenyl)-5-(5-propan-2-ylpyrimidin-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea

C28H29F2N7O — CID 139296293

IUPAC[4-[2-(2,6-dimethylphenyl)-5-(5-propan-2-ylpyrimidin-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
SMILESCc1cccc(C)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1F)CN(c1ncc(C(C)C)cn1)CC2
InChIInChI=1S/C28H29F2N7O/c1-15(2)18-12-32-28(33-13-18)36-9-8-23-20(14-36)26(37(35-23)25-16(3)6-5-7-17(25)4)19-10-22(30)24(11-21(19)29)34-27(31)38/h5-7,10-13,15H,8-9,14H2,1-4H3,(H3,31,34,38)
InChIKeyOXTAURJPAPGEMD-UHFFFAOYSA-N
MW517.58 g/mol
LogP5.40
Rot. Bonds5

About [4-[2-(2,6-dimethylphenyl)-5-(5-propan-2-ylpyrimidin-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea

[4-[2-(2,6-dimethylphenyl)-5-(5-propan-2-ylpyrimidin-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea (PubChem CID 139296293) has the molecular formula C28H29F2N7O and a molecular weight of 517.58 g/mol. Its IUPAC name is [4-[2-(2,6-dimethylphenyl)-5-(5-propan-2-ylpyrimidin-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea.

Molecular Properties

Compound Name[4-[2-(2,6-dimethylphenyl)-5-(5-propan-2-ylpyrimidin-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
PubChem CID139296293
Molecular FormulaC28H29F2N7O
Molecular Weight517.58 g/mol
Exact Mass517.24
IUPAC Name[4-[2-(2,6-dimethylphenyl)-5-(5-propan-2-ylpyrimidin-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
SMILESCc1cccc(C)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1F)CN(c1ncc(C(C)C)cn1)CC2
InChIInChI=1S/C28H29F2N7O/c1-15(2)18-12-32-28(33-13-18)36-9-8-23-20(14-36)26(37(35-23)25-16(3)6-5-7-17(25)4)19-10-22(30)24(11-21(19)29)34-27(31)38/h5-7,10-13,15H,8-9,14H2,1-4H3,(H3,31,34,38)
InChIKeyOXTAURJPAPGEMD-UHFFFAOYSA-N
XLogP5.40
TPSA101.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.58
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [4-[2-(2,6-dimethylphenyl)-5-(5-propan-2-ylpyrimidin-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(2,6-dimethylphenyl)-5-(5-propan-2-ylpyrimidin-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?
The IUPAC name of [4-[2-(2,6-dimethylphenyl)-5-(5-propan-2-ylpyrimidin-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea (CID 139296293) is [4-[2-(2,6-dimethylphenyl)-5-(5-propan-2-ylpyrimidin-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea.
What is the SMILES notation for [4-[2-(2,6-dimethylphenyl)-5-(5-propan-2-ylpyrimidin-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?
The canonical SMILES for [4-[2-(2,6-dimethylphenyl)-5-(5-propan-2-ylpyrimidin-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea is Cc1cccc(C)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1F)CN(c1ncc(C(C)C)cn1)CC2.
What is the InChIKey of [4-[2-(2,6-dimethylphenyl)-5-(5-propan-2-ylpyrimidin-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?
The InChIKey is OXTAURJPAPGEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N7O/c1-15(2)18-12-32-28(33-13-18)36-9-8-23-20(14-36)26(37(35-23)25-16(3)6-5-7-17(25)4)19-10-22(30)24(11-21(19)29)34-27(31)38/h5-7,10-13,15H,8-9,14H2,1-4H3,(H3,31,34,38).
What are the key properties of [4-[2-(2,6-dimethylphenyl)-5-(5-propan-2-ylpyrimidin-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?
[4-[2-(2,6-dimethylphenyl)-5-(5-propan-2-ylpyrimidin-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea has a molecular weight of 517.58 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2,6-dimethylphenyl)-5-(5-propan-2-ylpyrimidin-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea is sourced from PubChem (CID 139296293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).